Metallic Behavior and Localized States in Hexagonal C60 Polymer

Abstract

Two hexagonal C60 polymers differing by an arrangement of intermolecular bonding were calculated using an empirical tight‐binding approximation. The hexagonal layer, where a [2+2] cycloaddition of C60 molecules is developed through 56/65 bonding, was found to have metallic behavior. Linking of a portion of C60 molecules through a single C‐C bond causes a localization of electron density from the highest occupied crystal orbital on a separate C60 carbon cage. The external magnetic field may result in unusual response for such type of polymer.